data_27270 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27270 _Entry.Title ; Backbone assignments of NS5A-D2 from Hepatitis C virus (JFH-1) phosphorylated by Casein Kinase II ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-03 _Entry.Accession_date 2017-10-03 _Entry.Last_release_date 2017-10-03 _Entry.Original_release_date 2017-10-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Xavier Hanoulle . . . . 27270 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27270 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 278 27270 '15N chemical shifts' 80 27270 '1H chemical shifts' 80 27270 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 . . 2018-06-22 2017-10-03 update BMRB 'update entry citation' 27270 1 . . 2017-10-31 2017-10-03 original author 'original release' 27270 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID GB AB047639 'GENBANK Hepatitis C virus (isolate JFH-1) genomic RNA, complete genome.' 27270 SP Q99IB 'SWISS-PROT POLG_HCVJF' 27270 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27270 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29876401 _Citation.Full_citation . _Citation.Title ; NMR and circular dichroism data for domain 2 of the HCV NS5A protein phosphorylated by the Casein Kinase II ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Data Brief' _Citation.Journal_name_full . _Citation.Journal_volume 17 _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 . _Citation.Page_last 325 _Citation.Year 333 _Citation.Details 2018 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Luiza Bessa . M. . . 27270 1 2 Robert Schneider . . . . 27270 1 3 Xavier Hanoulle . . . . 27270 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CK2 27270 1 CKII 27270 1 HCV 27270 1 NMR 27270 1 NS5A 27270 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27270 _Assembly.ID 1 _Assembly.Name pNS5A-D2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 pNS5A-D2 1 $pNS5A-D2 A . yes 'intrinsically disordered' no no . . . 27270 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pNS5A-D2 _Entity.Sf_category entity _Entity.Sf_framecode pNS5A-D2 _Entity.Entry_ID 27270 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pNS5A-D2 _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 ; MNTYDVDMVDANLLMEGGVA QTEPESRVPVLDFLEPMAEE EXDLEPSIPSECMLPRSGFP RALPAWARPDYNPPLVESWR RPDYQPPTVAGCALPLQHHH HHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues 2 to 95 correspond to residues 248 to 341 of NS5A protein from HCV JFH1 strain.' _Entity.Polymer_author_seq_details ; The first Methionine residue is a cloning artifact. The last 8 residues represent a non-native affinity tag. This is the domain 2 of the HCV (JFH1, genotype 2a) NS5A protein. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes Swiss-Prot Q99IB8 . POLG_HCVJF . . . . . . . . . . . . . . 27270 1 2 yes GB AB047639 . 'Hepatitis C virus (isolate JFH-1) genomic RNA, complete genome' . . . . . . . . . . . . . . 27270 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Involved in HCV RNA replication' 27270 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 1 247 MET . 27270 1 2 248 ASN . 27270 1 3 249 THR . 27270 1 4 250 TYR . 27270 1 5 251 ASP . 27270 1 6 252 VAL . 27270 1 7 253 ASP . 27270 1 8 254 MET . 27270 1 9 255 VAL . 27270 1 10 256 ASP . 27270 1 11 257 ALA . 27270 1 12 258 ASN . 27270 1 13 259 LEU . 27270 1 14 260 LEU . 27270 1 15 261 MET . 27270 1 16 262 GLU . 27270 1 17 263 GLY . 27270 1 18 264 GLY . 27270 1 19 265 VAL . 27270 1 20 266 ALA . 27270 1 21 267 GLN . 27270 1 22 268 THR . 27270 1 23 269 GLU . 27270 1 24 270 PRO . 27270 1 25 271 GLU . 27270 1 26 272 SER . 27270 1 27 273 ARG . 27270 1 28 274 VAL . 27270 1 29 275 PRO . 27270 1 30 276 VAL . 27270 1 31 277 LEU . 27270 1 32 278 ASP . 27270 1 33 279 PHE . 27270 1 34 280 LEU . 27270 1 35 281 GLU . 27270 1 36 282 PRO . 27270 1 37 283 MET . 27270 1 38 284 ALA . 27270 1 39 285 GLU . 27270 1 40 286 GLU . 27270 1 41 287 GLU . 27270 1 42 288 SEP . 27270 1 43 289 ASP . 27270 1 44 290 LEU . 27270 1 45 291 GLU . 27270 1 46 292 PRO . 27270 1 47 293 SER . 27270 1 48 294 ILE . 27270 1 49 295 PRO . 27270 1 50 296 SER . 27270 1 51 297 GLU . 27270 1 52 298 CYS . 27270 1 53 299 MET . 27270 1 54 300 LEU . 27270 1 55 301 PRO . 27270 1 56 302 ARG . 27270 1 57 303 SER . 27270 1 58 304 GLY . 27270 1 59 305 PHE . 27270 1 60 306 PRO . 27270 1 61 307 ARG . 27270 1 62 308 ALA . 27270 1 63 309 LEU . 27270 1 64 310 PRO . 27270 1 65 311 ALA . 27270 1 66 312 TRP . 27270 1 67 313 ALA . 27270 1 68 314 ARG . 27270 1 69 315 PRO . 27270 1 70 316 ASP . 27270 1 71 317 TYR . 27270 1 72 318 ASN . 27270 1 73 319 PRO . 27270 1 74 320 PRO . 27270 1 75 321 LEU . 27270 1 76 322 VAL . 27270 1 77 323 GLU . 27270 1 78 324 SER . 27270 1 79 325 TRP . 27270 1 80 326 ARG . 27270 1 81 327 ARG . 27270 1 82 328 PRO . 27270 1 83 329 ASP . 27270 1 84 330 TYR . 27270 1 85 331 GLN . 27270 1 86 332 PRO . 27270 1 87 333 PRO . 27270 1 88 334 THR . 27270 1 89 335 VAL . 27270 1 90 336 ALA . 27270 1 91 337 GLY . 27270 1 92 338 CYS . 27270 1 93 339 ALA . 27270 1 94 340 LEU . 27270 1 95 341 PRO . 27270 1 96 342 LEU . 27270 1 97 343 GLN . 27270 1 98 344 HIS . 27270 1 99 345 HIS . 27270 1 100 346 HIS . 27270 1 101 347 HIS . 27270 1 102 348 HIS . 27270 1 103 349 HIS . 27270 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27270 1 . ASN 2 2 27270 1 . THR 3 3 27270 1 . TYR 4 4 27270 1 . ASP 5 5 27270 1 . VAL 6 6 27270 1 . ASP 7 7 27270 1 . MET 8 8 27270 1 . VAL 9 9 27270 1 . ASP 10 10 27270 1 . ALA 11 11 27270 1 . ASN 12 12 27270 1 . LEU 13 13 27270 1 . LEU 14 14 27270 1 . MET 15 15 27270 1 . GLU 16 16 27270 1 . GLY 17 17 27270 1 . GLY 18 18 27270 1 . VAL 19 19 27270 1 . ALA 20 20 27270 1 . GLN 21 21 27270 1 . THR 22 22 27270 1 . GLU 23 23 27270 1 . PRO 24 24 27270 1 . GLU 25 25 27270 1 . SER 26 26 27270 1 . ARG 27 27 27270 1 . VAL 28 28 27270 1 . PRO 29 29 27270 1 . VAL 30 30 27270 1 . LEU 31 31 27270 1 . ASP 32 32 27270 1 . PHE 33 33 27270 1 . LEU 34 34 27270 1 . GLU 35 35 27270 1 . PRO 36 36 27270 1 . MET 37 37 27270 1 . ALA 38 38 27270 1 . GLU 39 39 27270 1 . GLU 40 40 27270 1 . GLU 41 41 27270 1 . SEP 42 42 27270 1 . ASP 43 43 27270 1 . LEU 44 44 27270 1 . GLU 45 45 27270 1 . PRO 46 46 27270 1 . SER 47 47 27270 1 . ILE 48 48 27270 1 . PRO 49 49 27270 1 . SER 50 50 27270 1 . GLU 51 51 27270 1 . CYS 52 52 27270 1 . MET 53 53 27270 1 . LEU 54 54 27270 1 . PRO 55 55 27270 1 . ARG 56 56 27270 1 . SER 57 57 27270 1 . GLY 58 58 27270 1 . PHE 59 59 27270 1 . PRO 60 60 27270 1 . ARG 61 61 27270 1 . ALA 62 62 27270 1 . LEU 63 63 27270 1 . PRO 64 64 27270 1 . ALA 65 65 27270 1 . TRP 66 66 27270 1 . ALA 67 67 27270 1 . ARG 68 68 27270 1 . PRO 69 69 27270 1 . ASP 70 70 27270 1 . TYR 71 71 27270 1 . ASN 72 72 27270 1 . PRO 73 73 27270 1 . PRO 74 74 27270 1 . LEU 75 75 27270 1 . VAL 76 76 27270 1 . GLU 77 77 27270 1 . SER 78 78 27270 1 . TRP 79 79 27270 1 . ARG 80 80 27270 1 . ARG 81 81 27270 1 . PRO 82 82 27270 1 . ASP 83 83 27270 1 . TYR 84 84 27270 1 . GLN 85 85 27270 1 . PRO 86 86 27270 1 . PRO 87 87 27270 1 . THR 88 88 27270 1 . VAL 89 89 27270 1 . ALA 90 90 27270 1 . GLY 91 91 27270 1 . CYS 92 92 27270 1 . ALA 93 93 27270 1 . LEU 94 94 27270 1 . PRO 95 95 27270 1 . LEU 96 96 27270 1 . GLN 97 97 27270 1 . HIS 98 98 27270 1 . HIS 99 99 27270 1 . HIS 100 100 27270 1 . HIS 101 101 27270 1 . HIS 102 102 27270 1 . HIS 103 103 27270 1 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 27270 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $pNS5A-D2 . 11103 virus . 'Hepatitis C Virus' 'Hepatitis C' . . Viruses . Hepacivirus 'Hepatitis C' JFH-1 . . . . . . . . . . . . 27270 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 27270 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $pNS5A-D2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pT7.7 . . 'pNS5A-D2 corresponds to recombinant NS5A-D2 phosphorylated by CKII in vitro.' 27270 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 27270 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 27270 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27270 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27270 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 27270 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27270 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 27270 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 27270 SEP 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 '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27270 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 27270 SEP 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 N N N N . N . . N 0 . . . 1 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 27270 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 27270 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 27270 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 27270 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 27270 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 27270 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 27270 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 27270 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 27270 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 27270 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 27270 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 27270 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 27270 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 27270 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 27270 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 27270 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 27270 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 27270 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 27270 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27270 SEP 2 . SING N H no N 2 . 27270 SEP 3 . SING N H2 no N 3 . 27270 SEP 4 . SING CA CB no N 4 . 27270 SEP 5 . SING CA C no N 5 . 27270 SEP 6 . SING CA HA no N 6 . 27270 SEP 7 . SING CB OG no N 7 . 27270 SEP 8 . SING CB HB2 no N 8 . 27270 SEP 9 . SING CB HB3 no N 9 . 27270 SEP 10 . SING OG P no N 10 . 27270 SEP 11 . DOUB C O no N 11 . 27270 SEP 12 . SING C OXT no N 12 . 27270 SEP 13 . SING OXT HXT no N 13 . 27270 SEP 14 . DOUB P O1P no N 14 . 27270 SEP 15 . SING P O2P no N 15 . 27270 SEP 16 . SING P O3P no N 16 . 27270 SEP 17 . SING O2P HOP2 no N 17 . 27270 SEP 18 . SING O3P HOP3 no N 18 . 27270 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27270 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 pNS5A-D2 '[U-100% 13C; U-100% 15N]' . . 1 $pNS5A-D2 . . 250 . . uM . . . . 27270 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27270 1 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 27270 1 4 THP 'natural abundance' . . . . . . 1 . . mM . . . . 27270 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 27270 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27270 _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 'ionic strength' 0.03 . M 27270 1 pH 6.3 . pH 27270 1 pressure 1 . atm 27270 1 temperature 298 . K 27270 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27270 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27270 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27270 1 stop_ save_ save_In_house_product_plane_algorithm _Software.Sf_category software _Software.Sf_framecode In_house_product_plane_algorithm _Software.Entry_ID 27270 _Software.ID 2 _Software.Type . _Software.Name In_house_product_plane_algorithm _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'in-house software' . . 27270 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 27270 2 'data analysis' 27270 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 27270 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27270 _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 Bruker AvanceIII . 800 . . . 27270 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 27270 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27270 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27270 1 3 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27270 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27270 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27270 1 6 '3D HN(CA)NNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27270 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 27270 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Referenced using TMSP' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMSP 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 27270 1 H 1 TMSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27270 1 N 15 TMSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 27270 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 27270 _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 'The first MET residue does not have assignments.' _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' . . . 27270 1 2 '3D HNCACB' . . . 27270 1 3 '3D HN(CO)CACB' . . . 27270 1 4 '3D HNCO' . . . 27270 1 5 '3D HN(CA)CO' . . . 27270 1 6 '3D HN(CA)NNH' . . . 27270 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 $In_house_product_plane_algorithm . . 27270 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASN C C 13 175.073 0.100 . 1 . . . . . 248 ASN C . 27270 1 2 . 1 1 2 2 ASN CA C 13 53.229 0.500 . 1 . . . . . 248 ASN CA . 27270 1 3 . 1 1 2 2 ASN CB C 13 39.063 0.500 . 1 . . . . . 248 ASN CB . 27270 1 4 . 1 1 3 3 THR H H 1 8.238 0.007 . 1 . . . . . 249 THR H . 27270 1 5 . 1 1 3 3 THR C C 13 174.132 0.100 . 1 . . . . . 249 THR C . 27270 1 6 . 1 1 3 3 THR CA C 13 62.231 0.500 . 1 . . . . . 249 THR CA . 27270 1 7 . 1 1 3 3 THR CB C 13 69.620 0.500 . 1 . . . . . 249 THR CB . 27270 1 8 . 1 1 3 3 THR N N 15 114.659 0.100 . 1 . . . . . 249 THR N . 27270 1 9 . 1 1 4 4 TYR H H 1 8.102 0.007 . 1 . . . . . 250 TYR H . 27270 1 10 . 1 1 4 4 TYR C C 13 175.388 0.100 . 1 . . . . . 250 TYR C . 27270 1 11 . 1 1 4 4 TYR CA C 13 57.727 0.500 . 1 . . . . . 250 TYR CA . 27270 1 12 . 1 1 4 4 TYR CB C 13 38.652 0.500 . 1 . . . . . 250 TYR CB . 27270 1 13 . 1 1 4 4 TYR N N 15 121.086 0.100 . 1 . . . . . 250 TYR N . 27270 1 14 . 1 1 5 5 ASP H H 1 8.199 0.007 . 1 . . . . . 251 ASP H . 27270 1 15 . 1 1 5 5 ASP C C 13 176.267 0.100 . 1 . . . . . 251 ASP C . 27270 1 16 . 1 1 5 5 ASP CA C 13 54.584 0.500 . 1 . . . . . 251 ASP CA . 27270 1 17 . 1 1 5 5 ASP CB C 13 41.251 0.500 . 1 . . . . . 251 ASP CB . 27270 1 18 . 1 1 5 5 ASP N N 15 122.049 0.100 . 1 . . . . . 251 ASP N . 27270 1 19 . 1 1 6 6 VAL H H 1 7.980 0.007 . 1 . . . . . 252 VAL H . 27270 1 20 . 1 1 6 6 VAL C C 13 175.890 0.100 . 1 . . . . . 252 VAL C . 27270 1 21 . 1 1 6 6 VAL CA C 13 62.674 0.500 . 1 . . . . . 252 VAL CA . 27270 1 22 . 1 1 6 6 VAL CB C 13 32.738 0.500 . 1 . . . . . 252 VAL CB . 27270 1 23 . 1 1 6 6 VAL N N 15 119.328 0.100 . 1 . . . . . 252 VAL N . 27270 1 24 . 1 1 7 7 ASP H H 1 8.355 0.007 . 1 . . . . . 253 ASP H . 27270 1 25 . 1 1 7 7 ASP C C 13 176.269 0.100 . 1 . . . . . 253 ASP C . 27270 1 26 . 1 1 7 7 ASP CA C 13 54.815 0.500 . 1 . . . . . 253 ASP CA . 27270 1 27 . 1 1 7 7 ASP CB C 13 41.046 0.500 . 1 . . . . . 253 ASP CB . 27270 1 28 . 1 1 7 7 ASP N N 15 122.486 0.100 . 1 . . . . . 253 ASP N . 27270 1 29 . 1 1 8 8 MET H H 1 8.147 0.007 . 1 . . . . . 254 MET H . 27270 1 30 . 1 1 8 8 MET C C 13 176.196 0.100 . 1 . . . . . 254 MET C . 27270 1 31 . 1 1 8 8 MET CA C 13 55.505 0.500 . 1 . . . . . 254 MET CA . 27270 1 32 . 1 1 8 8 MET CB C 13 32.726 0.500 . 1 . . . . . 254 MET CB . 27270 1 33 . 1 1 8 8 MET N N 15 120.754 0.100 . 1 . . . . . 254 MET N . 27270 1 34 . 1 1 9 9 VAL H H 1 8.087 0.007 . 1 . . . . . 255 VAL H . 27270 1 35 . 1 1 9 9 VAL C C 13 175.936 0.100 . 1 . . . . . 255 VAL C . 27270 1 36 . 1 1 9 9 VAL CA C 13 62.866 0.500 . 1 . . . . . 255 VAL CA . 27270 1 37 . 1 1 9 9 VAL CB C 13 32.627 0.500 . 1 . . . . . 255 VAL CB . 27270 1 38 . 1 1 9 9 VAL N N 15 121.519 0.100 . 1 . . . . . 255 VAL N . 27270 1 39 . 1 1 10 10 ASP H H 1 8.361 0.007 . 1 . . . . . 256 ASP H . 27270 1 40 . 1 1 10 10 ASP C C 13 176.487 0.100 . 1 . . . . . 256 ASP C . 27270 1 41 . 1 1 10 10 ASP CA C 13 54.629 0.500 . 1 . . . . . 256 ASP CA . 27270 1 42 . 1 1 10 10 ASP CB C 13 41.112 0.500 . 1 . . . . . 256 ASP CB . 27270 1 43 . 1 1 10 10 ASP N N 15 123.881 0.100 . 1 . . . . . 256 ASP N . 27270 1 44 . 1 1 11 11 ALA H H 1 8.333 0.007 . 1 . . . . . 257 ALA H . 27270 1 45 . 1 1 11 11 ALA C C 13 178.260 0.100 . 1 . . . . . 257 ALA C . 27270 1 46 . 1 1 11 11 ALA CA C 13 53.560 0.500 . 1 . . . . . 257 ALA CA . 27270 1 47 . 1 1 11 11 ALA CB C 13 18.955 0.500 . 1 . . . . . 257 ALA CB . 27270 1 48 . 1 1 11 11 ALA N N 15 125.424 0.100 . 1 . . . . . 257 ALA N . 27270 1 49 . 1 1 12 12 ASN H H 1 8.470 0.007 . 1 . . . . . 258 ASN H . 27270 1 50 . 1 1 12 12 ASN C C 13 175.730 0.100 . 1 . . . . . 258 ASN C . 27270 1 51 . 1 1 12 12 ASN CA C 13 53.943 0.500 . 1 . . . . . 258 ASN CA . 27270 1 52 . 1 1 12 12 ASN CB C 13 38.494 0.500 . 1 . . . . . 258 ASN CB . 27270 1 53 . 1 1 12 12 ASN N N 15 116.472 0.100 . 1 . . . . . 258 ASN N . 27270 1 54 . 1 1 13 13 LEU H H 1 7.922 0.007 . 1 . . . . . 259 LEU H . 27270 1 55 . 1 1 13 13 LEU C C 13 177.596 0.100 . 1 . . . . . 259 LEU C . 27270 1 56 . 1 1 13 13 LEU CA C 13 55.891 0.500 . 1 . . . . . 259 LEU CA . 27270 1 57 . 1 1 13 13 LEU CB C 13 42.111 0.500 . 1 . . . . . 259 LEU CB . 27270 1 58 . 1 1 13 13 LEU N N 15 121.286 0.100 . 1 . . . . . 259 LEU N . 27270 1 59 . 1 1 14 14 LEU H H 1 7.979 0.007 . 1 . . . . . 260 LEU H . 27270 1 60 . 1 1 14 14 LEU C C 13 177.430 0.100 . 1 . . . . . 260 LEU C . 27270 1 61 . 1 1 14 14 LEU CA C 13 55.162 0.500 . 1 . . . . . 260 LEU CA . 27270 1 62 . 1 1 14 14 LEU CB C 13 41.949 0.500 . 1 . . . . . 260 LEU CB . 27270 1 63 . 1 1 14 14 LEU N N 15 121.433 0.100 . 1 . . . . . 260 LEU N . 27270 1 64 . 1 1 15 15 MET H H 1 8.135 0.007 . 1 . . . . . 261 MET H . 27270 1 65 . 1 1 15 15 MET C C 13 176.446 0.100 . 1 . . . . . 261 MET C . 27270 1 66 . 1 1 15 15 MET CA C 13 55.564 0.500 . 1 . . . . . 261 MET CA . 27270 1 67 . 1 1 15 15 MET CB C 13 32.770 0.500 . 1 . . . . . 261 MET CB . 27270 1 68 . 1 1 15 15 MET N N 15 120.462 0.100 . 1 . . . . . 261 MET N . 27270 1 69 . 1 1 16 16 GLU H H 1 8.400 0.007 . 1 . . . . . 262 GLU H . 27270 1 70 . 1 1 16 16 GLU C C 13 177.102 0.100 . 1 . . . . . 262 GLU C . 27270 1 71 . 1 1 16 16 GLU CA C 13 56.991 0.500 . 1 . . . . . 262 GLU CA . 27270 1 72 . 1 1 16 16 GLU CB C 13 30.157 0.500 . 1 . . . . . 262 GLU CB . 27270 1 73 . 1 1 16 16 GLU N N 15 122.077 0.100 . 1 . . . . . 262 GLU N . 27270 1 74 . 1 1 17 17 GLY H H 1 8.483 0.007 . 1 . . . . . 263 GLY H . 27270 1 75 . 1 1 17 17 GLY C C 13 174.758 0.100 . 1 . . . . . 263 GLY C . 27270 1 76 . 1 1 17 17 GLY CA C 13 45.384 0.500 . 1 . . . . . 263 GLY CA . 27270 1 77 . 1 1 17 17 GLY N N 15 110.224 0.100 . 1 . . . . . 263 GLY N . 27270 1 78 . 1 1 18 18 GLY H H 1 8.260 0.007 . 1 . . . . . 264 GLY H . 27270 1 79 . 1 1 18 18 GLY C C 13 173.968 0.100 . 1 . . . . . 264 GLY C . 27270 1 80 . 1 1 18 18 GLY CA C 13 44.978 0.500 . 1 . . . . . 264 GLY CA . 27270 1 81 . 1 1 18 18 GLY N N 15 108.609 0.100 . 1 . . . . . 264 GLY N . 27270 1 82 . 1 1 19 19 VAL H H 1 7.979 0.007 . 1 . . . . . 265 VAL H . 27270 1 83 . 1 1 19 19 VAL C C 13 175.916 0.100 . 1 . . . . . 265 VAL C . 27270 1 84 . 1 1 19 19 VAL CA C 13 62.091 0.500 . 1 . . . . . 265 VAL CA . 27270 1 85 . 1 1 19 19 VAL CB C 13 32.905 0.500 . 1 . . . . . 265 VAL CB . 27270 1 86 . 1 1 19 19 VAL N N 15 119.035 0.100 . 1 . . . . . 265 VAL N . 27270 1 87 . 1 1 20 20 ALA H H 1 8.443 0.007 . 1 . . . . . 266 ALA H . 27270 1 88 . 1 1 20 20 ALA C C 13 177.596 0.100 . 1 . . . . . 266 ALA C . 27270 1 89 . 1 1 20 20 ALA CA C 13 52.340 0.500 . 1 . . . . . 266 ALA CA . 27270 1 90 . 1 1 20 20 ALA CB C 13 19.122 0.500 . 1 . . . . . 266 ALA CB . 27270 1 91 . 1 1 20 20 ALA N N 15 127.968 0.100 . 1 . . . . . 266 ALA N . 27270 1 92 . 1 1 21 21 GLN H H 1 8.429 0.007 . 1 . . . . . 267 GLN H . 27270 1 93 . 1 1 21 21 GLN C C 13 176.066 0.100 . 1 . . . . . 267 GLN C . 27270 1 94 . 1 1 21 21 GLN CA C 13 55.838 0.500 . 1 . . . . . 267 GLN CA . 27270 1 95 . 1 1 21 21 GLN CB C 13 29.510 0.500 . 1 . . . . . 267 GLN CB . 27270 1 96 . 1 1 21 21 GLN N N 15 120.307 0.100 . 1 . . . . . 267 GLN N . 27270 1 97 . 1 1 22 22 THR H H 1 8.212 0.007 . 1 . . . . . 268 THR H . 27270 1 98 . 1 1 22 22 THR C C 13 174.355 0.100 . 1 . . . . . 268 THR C . 27270 1 99 . 1 1 22 22 THR CA C 13 61.825 0.500 . 1 . . . . . 268 THR CA . 27270 1 100 . 1 1 22 22 THR CB C 13 70.000 0.500 . 1 . . . . . 268 THR CB . 27270 1 101 . 1 1 22 22 THR N N 15 115.748 0.100 . 1 . . . . . 268 THR N . 27270 1 102 . 1 1 23 23 GLU H H 1 8.486 0.007 . 1 . . . . . 269 GLU H . 27270 1 103 . 1 1 23 23 GLU C C 13 174.682 0.100 . 1 . . . . . 269 GLU C . 27270 1 104 . 1 1 23 23 GLU CA C 13 54.594 0.500 . 1 . . . . . 269 GLU CA . 27270 1 105 . 1 1 23 23 GLU CB C 13 29.570 0.500 . 1 . . . . . 269 GLU CB . 27270 1 106 . 1 1 23 23 GLU N N 15 124.619 0.100 . 1 . . . . . 269 GLU N . 27270 1 107 . 1 1 24 24 PRO C C 13 177.075 0.100 . 1 . . . . . 270 PRO C . 27270 1 108 . 1 1 24 24 PRO CA C 13 63.460 0.500 . 1 . . . . . 270 PRO CA . 27270 1 109 . 1 1 24 24 PRO CB C 13 31.998 0.500 . 1 . . . . . 270 PRO CB . 27270 1 110 . 1 1 25 25 GLU H H 1 8.579 0.007 . 1 . . . . . 271 GLU H . 27270 1 111 . 1 1 25 25 GLU C C 13 176.663 0.100 . 1 . . . . . 271 GLU C . 27270 1 112 . 1 1 25 25 GLU CA C 13 56.940 0.500 . 1 . . . . . 271 GLU CA . 27270 1 113 . 1 1 25 25 GLU CB C 13 30.083 0.500 . 1 . . . . . 271 GLU CB . 27270 1 114 . 1 1 25 25 GLU N N 15 120.818 0.100 . 1 . . . . . 271 GLU N . 27270 1 115 . 1 1 26 26 SER H H 1 8.333 0.007 . 1 . . . . . 272 SER H . 27270 1 116 . 1 1 26 26 SER C C 13 174.395 0.100 . 1 . . . . . 272 SER C . 27270 1 117 . 1 1 26 26 SER CA C 13 58.408 0.500 . 1 . . . . . 272 SER CA . 27270 1 118 . 1 1 26 26 SER CB C 13 63.764 0.500 . 1 . . . . . 272 SER CB . 27270 1 119 . 1 1 26 26 SER N N 15 116.881 0.100 . 1 . . . . . 272 SER N . 27270 1 120 . 1 1 27 27 ARG H H 1 8.373 0.007 . 1 . . . . . 273 ARG H . 27270 1 121 . 1 1 27 27 ARG C C 13 176.016 0.100 . 1 . . . . . 273 ARG C . 27270 1 122 . 1 1 27 27 ARG CA C 13 55.988 0.500 . 1 . . . . . 273 ARG CA . 27270 1 123 . 1 1 27 27 ARG CB C 13 30.808 0.500 . 1 . . . . . 273 ARG CB . 27270 1 124 . 1 1 27 27 ARG N N 15 123.518 0.100 . 1 . . . . . 273 ARG N . 27270 1 125 . 1 1 28 28 VAL H H 1 8.177 0.007 . 1 . . . . . 274 VAL H . 27270 1 126 . 1 1 28 28 VAL C C 13 174.471 0.100 . 1 . . . . . 274 VAL C . 27270 1 127 . 1 1 28 28 VAL CA C 13 60.146 0.500 . 1 . . . . . 274 VAL CA . 27270 1 128 . 1 1 28 28 VAL CB C 13 32.450 0.500 . 1 . . . . . 274 VAL CB . 27270 1 129 . 1 1 28 28 VAL N N 15 123.187 0.100 . 1 . . . . . 274 VAL N . 27270 1 130 . 1 1 29 29 PRO C C 13 176.542 0.100 . 1 . . . . . 275 PRO C . 27270 1 131 . 1 1 29 29 PRO CA C 13 63.292 0.500 . 1 . . . . . 275 PRO CA . 27270 1 132 . 1 1 29 29 PRO CB C 13 32.075 0.500 . 1 . . . . . 275 PRO CB . 27270 1 133 . 1 1 30 30 VAL H H 1 8.211 0.007 . 1 . . . . . 276 VAL H . 27270 1 134 . 1 1 30 30 VAL C C 13 176.130 0.100 . 1 . . . . . 276 VAL C . 27270 1 135 . 1 1 30 30 VAL CA C 13 62.535 0.500 . 1 . . . . . 276 VAL CA . 27270 1 136 . 1 1 30 30 VAL CB C 13 32.387 0.500 . 1 . . . . . 276 VAL CB . 27270 1 137 . 1 1 30 30 VAL N N 15 121.006 0.100 . 1 . . . . . 276 VAL N . 27270 1 138 . 1 1 31 31 LEU H H 1 8.305 0.007 . 1 . . . . . 277 LEU H . 27270 1 139 . 1 1 31 31 LEU C C 13 176.699 0.100 . 1 . . . . . 277 LEU C . 27270 1 140 . 1 1 31 31 LEU CA C 13 54.889 0.500 . 1 . . . . . 277 LEU CA . 27270 1 141 . 1 1 31 31 LEU CB C 13 42.456 0.500 . 1 . . . . . 277 LEU CB . 27270 1 142 . 1 1 31 31 LEU N N 15 126.370 0.100 . 1 . . . . . 277 LEU N . 27270 1 143 . 1 1 32 32 ASP H H 1 8.173 0.007 . 1 . . . . . 278 ASP H . 27270 1 144 . 1 1 32 32 ASP C C 13 175.566 0.100 . 1 . . . . . 278 ASP C . 27270 1 145 . 1 1 32 32 ASP CA C 13 54.341 0.500 . 1 . . . . . 278 ASP CA . 27270 1 146 . 1 1 32 32 ASP CB C 13 41.194 0.500 . 1 . . . . . 278 ASP CB . 27270 1 147 . 1 1 32 32 ASP N N 15 121.016 0.100 . 1 . . . . . 278 ASP N . 27270 1 148 . 1 1 33 33 PHE H H 1 8.034 0.007 . 1 . . . . . 279 PHE H . 27270 1 149 . 1 1 33 33 PHE C C 13 175.077 0.100 . 1 . . . . . 279 PHE C . 27270 1 150 . 1 1 33 33 PHE CA C 13 57.639 0.500 . 1 . . . . . 279 PHE CA . 27270 1 151 . 1 1 33 33 PHE CB C 13 39.461 0.500 . 1 . . . . . 279 PHE CB . 27270 1 152 . 1 1 33 33 PHE N N 15 119.820 0.100 . 1 . . . . . 279 PHE N . 27270 1 153 . 1 1 34 34 LEU H H 1 8.060 0.007 . 1 . . . . . 280 LEU H . 27270 1 154 . 1 1 34 34 LEU C C 13 176.492 0.100 . 1 . . . . . 280 LEU C . 27270 1 155 . 1 1 34 34 LEU CA C 13 54.707 0.500 . 1 . . . . . 280 LEU CA . 27270 1 156 . 1 1 34 34 LEU CB C 13 42.652 0.500 . 1 . . . . . 280 LEU CB . 27270 1 157 . 1 1 34 34 LEU N N 15 124.378 0.100 . 1 . . . . . 280 LEU N . 27270 1 158 . 1 1 35 35 GLU H H 1 8.238 0.007 . 1 . . . . . 281 GLU H . 27270 1 159 . 1 1 35 35 GLU C C 13 174.382 0.100 . 1 . . . . . 281 GLU C . 27270 1 160 . 1 1 35 35 GLU CA C 13 54.334 0.500 . 1 . . . . . 281 GLU CA . 27270 1 161 . 1 1 35 35 GLU CB C 13 29.636 0.500 . 1 . . . . . 281 GLU CB . 27270 1 162 . 1 1 35 35 GLU N N 15 123.578 0.100 . 1 . . . . . 281 GLU N . 27270 1 163 . 1 1 36 36 PRO C C 13 176.899 0.100 . 1 . . . . . 282 PRO C . 27270 1 164 . 1 1 36 36 PRO CA C 13 63.127 0.500 . 1 . . . . . 282 PRO CA . 27270 1 165 . 1 1 36 36 PRO CB C 13 32.026 0.500 . 1 . . . . . 282 PRO CB . 27270 1 166 . 1 1 37 37 MET H H 1 8.463 0.007 . 1 . . . . . 283 MET H . 27270 1 167 . 1 1 37 37 MET C C 13 175.920 0.100 . 1 . . . . . 283 MET C . 27270 1 168 . 1 1 37 37 MET CA C 13 55.245 0.500 . 1 . . . . . 283 MET CA . 27270 1 169 . 1 1 37 37 MET CB C 13 33.196 0.500 . 1 . . . . . 283 MET CB . 27270 1 170 . 1 1 37 37 MET N N 15 121.075 0.100 . 1 . . . . . 283 MET N . 27270 1 171 . 1 1 38 38 ALA H H 1 8.385 0.007 . 1 . . . . . 284 ALA H . 27270 1 172 . 1 1 38 38 ALA C C 13 177.551 0.100 . 1 . . . . . 284 ALA C . 27270 1 173 . 1 1 38 38 ALA CA C 13 52.349 0.500 . 1 . . . . . 284 ALA CA . 27270 1 174 . 1 1 38 38 ALA CB C 13 19.399 0.500 . 1 . . . . . 284 ALA CB . 27270 1 175 . 1 1 38 38 ALA N N 15 126.076 0.100 . 1 . . . . . 284 ALA N . 27270 1 176 . 1 1 39 39 GLU H H 1 8.456 0.007 . 1 . . . . . 285 GLU H . 27270 1 177 . 1 1 39 39 GLU C C 13 176.384 0.100 . 1 . . . . . 285 GLU C . 27270 1 178 . 1 1 39 39 GLU CA C 13 56.396 0.500 . 1 . . . . . 285 GLU CA . 27270 1 179 . 1 1 39 39 GLU CB C 13 30.404 0.500 . 1 . . . . . 285 GLU CB . 27270 1 180 . 1 1 39 39 GLU N N 15 120.656 0.100 . 1 . . . . . 285 GLU N . 27270 1 181 . 1 1 40 40 GLU H H 1 8.457 0.007 . 1 . . . . . 286 GLU H . 27270 1 182 . 1 1 40 40 GLU C C 13 176.309 0.100 . 1 . . . . . 286 GLU C . 27270 1 183 . 1 1 40 40 GLU CA C 13 56.237 0.500 . 1 . . . . . 286 GLU CA . 27270 1 184 . 1 1 40 40 GLU CB C 13 30.678 0.500 . 1 . . . . . 286 GLU CB . 27270 1 185 . 1 1 40 40 GLU N N 15 122.013 0.100 . 1 . . . . . 286 GLU N . 27270 1 186 . 1 1 41 41 GLU H H 1 8.510 0.007 . 1 . . . . . 287 GLU H . 27270 1 187 . 1 1 41 41 GLU C C 13 176.617 0.100 . 1 . . . . . 287 GLU C . 27270 1 188 . 1 1 41 41 GLU CA C 13 56.857 0.500 . 1 . . . . . 287 GLU CA . 27270 1 189 . 1 1 41 41 GLU CB C 13 30.701 0.500 . 1 . . . . . 287 GLU CB . 27270 1 190 . 1 1 41 41 GLU N N 15 122.616 0.100 . 1 . . . . . 287 GLU N . 27270 1 191 . 1 1 42 42 SEP H H 1 8.824 0.007 . 1 . . . . . 288 SEP H . 27270 1 192 . 1 1 42 42 SEP C C 13 173.898 0.100 . 1 . . . . . 288 SEP C . 27270 1 193 . 1 1 42 42 SEP CA C 13 57.802 0.500 . 1 . . . . . 288 SEP CA . 27270 1 194 . 1 1 42 42 SEP CB C 13 66.178 0.500 . 1 . . . . . 288 SEP CB . 27270 1 195 . 1 1 42 42 SEP N N 15 118.058 0.100 . 1 . . . . . 288 SEP N . 27270 1 196 . 1 1 43 43 ASP H H 1 8.497 0.007 . 1 . . . . . 289 ASP H . 27270 1 197 . 1 1 43 43 ASP C C 13 175.890 0.100 . 1 . . . . . 289 ASP C . 27270 1 198 . 1 1 43 43 ASP CA C 13 54.529 0.500 . 1 . . . . . 289 ASP CA . 27270 1 199 . 1 1 43 43 ASP CB C 13 40.998 0.500 . 1 . . . . . 289 ASP CB . 27270 1 200 . 1 1 43 43 ASP N N 15 122.244 0.100 . 1 . . . . . 289 ASP N . 27270 1 201 . 1 1 44 44 LEU H H 1 8.115 0.007 . 1 . . . . . 290 LEU H . 27270 1 202 . 1 1 44 44 LEU C C 13 177.319 0.100 . 1 . . . . . 290 LEU C . 27270 1 203 . 1 1 44 44 LEU CA C 13 55.135 0.500 . 1 . . . . . 290 LEU CA . 27270 1 204 . 1 1 44 44 LEU CB C 13 42.661 0.500 . 1 . . . . . 290 LEU CB . 27270 1 205 . 1 1 44 44 LEU N N 15 122.332 0.100 . 1 . . . . . 290 LEU N . 27270 1 206 . 1 1 45 45 GLU H H 1 8.361 0.007 . 1 . . . . . 291 GLU H . 27270 1 207 . 1 1 45 45 GLU C C 13 174.408 0.100 . 1 . . . . . 291 GLU C . 27270 1 208 . 1 1 45 45 GLU CA C 13 54.417 0.500 . 1 . . . . . 291 GLU CA . 27270 1 209 . 1 1 45 45 GLU CB C 13 29.581 0.500 . 1 . . . . . 291 GLU CB . 27270 1 210 . 1 1 45 45 GLU N N 15 123.039 0.100 . 1 . . . . . 291 GLU N . 27270 1 211 . 1 1 46 46 PRO C C 13 176.959 0.100 . 1 . . . . . 292 PRO C . 27270 1 212 . 1 1 46 46 PRO CA C 13 63.033 0.500 . 1 . . . . . 292 PRO CA . 27270 1 213 . 1 1 46 46 PRO CB C 13 32.094 0.500 . 1 . . . . . 292 PRO CB . 27270 1 214 . 1 1 47 47 SER H H 1 8.453 0.007 . 1 . . . . . 293 SER H . 27270 1 215 . 1 1 47 47 SER C C 13 174.252 0.100 . 1 . . . . . 293 SER C . 27270 1 216 . 1 1 47 47 SER CA C 13 58.480 0.500 . 1 . . . . . 293 SER CA . 27270 1 217 . 1 1 47 47 SER CB C 13 63.988 0.500 . 1 . . . . . 293 SER CB . 27270 1 218 . 1 1 47 47 SER N N 15 116.463 0.100 . 1 . . . . . 293 SER N . 27270 1 219 . 1 1 48 48 ILE H H 1 8.129 0.007 . 1 . . . . . 294 ILE H . 27270 1 220 . 1 1 48 48 ILE C C 13 174.604 0.100 . 1 . . . . . 294 ILE C . 27270 1 221 . 1 1 48 48 ILE CA C 13 59.133 0.500 . 1 . . . . . 294 ILE CA . 27270 1 222 . 1 1 48 48 ILE CB C 13 38.773 0.500 . 1 . . . . . 294 ILE CB . 27270 1 223 . 1 1 48 48 ILE N N 15 123.748 0.100 . 1 . . . . . 294 ILE N . 27270 1 224 . 1 1 49 49 PRO C C 13 177.221 0.100 . 1 . . . . . 295 PRO C . 27270 1 225 . 1 1 49 49 PRO CA C 13 63.577 0.500 . 1 . . . . . 295 PRO CA . 27270 1 226 . 1 1 49 49 PRO CB C 13 32.093 0.500 . 1 . . . . . 295 PRO CB . 27270 1 227 . 1 1 50 50 SER H H 1 8.387 0.007 . 1 . . . . . 296 SER H . 27270 1 228 . 1 1 50 50 SER C C 13 175.238 0.100 . 1 . . . . . 296 SER C . 27270 1 229 . 1 1 50 50 SER CA C 13 59.055 0.500 . 1 . . . . . 296 SER CA . 27270 1 230 . 1 1 50 50 SER CB C 13 63.777 0.500 . 1 . . . . . 296 SER CB . 27270 1 231 . 1 1 50 50 SER N N 15 116.203 0.100 . 1 . . . . . 296 SER N . 27270 1 232 . 1 1 51 51 GLU H H 1 8.634 0.007 . 1 . . . . . 297 GLU H . 27270 1 233 . 1 1 51 51 GLU C C 13 176.594 0.100 . 1 . . . . . 297 GLU C . 27270 1 234 . 1 1 51 51 GLU CA C 13 57.287 0.500 . 1 . . . . . 297 GLU CA . 27270 1 235 . 1 1 51 51 GLU CB C 13 29.769 0.500 . 1 . . . . . 297 GLU CB . 27270 1 236 . 1 1 51 51 GLU N N 15 122.080 0.100 . 1 . . . . . 297 GLU N . 27270 1 237 . 1 1 52 52 CYS H H 1 8.211 0.007 . 1 . . . . . 298 CYS H . 27270 1 238 . 1 1 52 52 CYS C C 13 174.477 0.100 . 1 . . . . . 298 CYS C . 27270 1 239 . 1 1 52 52 CYS CA C 13 58.955 0.500 . 1 . . . . . 298 CYS CA . 27270 1 240 . 1 1 52 52 CYS CB C 13 27.879 0.500 . 1 . . . . . 298 CYS CB . 27270 1 241 . 1 1 52 52 CYS N N 15 118.843 0.100 . 1 . . . . . 298 CYS N . 27270 1 242 . 1 1 53 53 MET H H 1 8.277 0.007 . 1 . . . . . 299 MET H . 27270 1 243 . 1 1 53 53 MET C C 13 175.801 0.100 . 1 . . . . . 299 MET C . 27270 1 244 . 1 1 53 53 MET CA C 13 55.371 0.500 . 1 . . . . . 299 MET CA . 27270 1 245 . 1 1 53 53 MET CB C 13 32.583 0.500 . 1 . . . . . 299 MET CB . 27270 1 246 . 1 1 53 53 MET N N 15 122.245 0.100 . 1 . . . . . 299 MET N . 27270 1 247 . 1 1 54 54 LEU H H 1 8.101 0.007 . 1 . . . . . 300 LEU H . 27270 1 248 . 1 1 54 54 LEU C C 13 175.038 0.100 . 1 . . . . . 300 LEU C . 27270 1 249 . 1 1 54 54 LEU CA C 13 53.206 0.500 . 1 . . . . . 300 LEU CA . 27270 1 250 . 1 1 54 54 LEU CB C 13 41.753 0.500 . 1 . . . . . 300 LEU CB . 27270 1 251 . 1 1 54 54 LEU N N 15 124.251 0.100 . 1 . . . . . 300 LEU N . 27270 1 252 . 1 1 55 55 PRO C C 13 177.076 0.100 . 1 . . . . . 301 PRO C . 27270 1 253 . 1 1 55 55 PRO CA C 13 63.219 0.500 . 1 . . . . . 301 PRO CA . 27270 1 254 . 1 1 55 55 PRO CB C 13 32.002 0.500 . 1 . . . . . 301 PRO CB . 27270 1 255 . 1 1 56 56 ARG H H 1 8.512 0.007 . 1 . . . . . 302 ARG H . 27270 1 256 . 1 1 56 56 ARG C C 13 176.588 0.100 . 1 . . . . . 302 ARG C . 27270 1 257 . 1 1 56 56 ARG CA C 13 56.270 0.500 . 1 . . . . . 302 ARG CA . 27270 1 258 . 1 1 56 56 ARG CB C 13 30.663 0.500 . 1 . . . . . 302 ARG CB . 27270 1 259 . 1 1 56 56 ARG N N 15 121.404 0.100 . 1 . . . . . 302 ARG N . 27270 1 260 . 1 1 57 57 SER H H 1 8.334 0.007 . 1 . . . . . 303 SER H . 27270 1 261 . 1 1 57 57 SER C C 13 174.879 0.100 . 1 . . . . . 303 SER C . 27270 1 262 . 1 1 57 57 SER CA C 13 58.794 0.500 . 1 . . . . . 303 SER CA . 27270 1 263 . 1 1 57 57 SER CB C 13 63.919 0.500 . 1 . . . . . 303 SER CB . 27270 1 264 . 1 1 57 57 SER N N 15 116.288 0.100 . 1 . . . . . 303 SER N . 27270 1 265 . 1 1 58 58 GLY H H 1 8.374 0.007 . 1 . . . . . 304 GLY H . 27270 1 266 . 1 1 58 58 GLY C C 13 173.394 0.100 . 1 . . . . . 304 GLY C . 27270 1 267 . 1 1 58 58 GLY CA C 13 44.998 0.500 . 1 . . . . . 304 GLY CA . 27270 1 268 . 1 1 58 58 GLY N N 15 110.342 0.100 . 1 . . . . . 304 GLY N . 27270 1 269 . 1 1 59 59 PHE H H 1 8.030 0.007 . 1 . . . . . 305 PHE H . 27270 1 270 . 1 1 59 59 PHE C C 13 173.386 0.100 . 1 . . . . . 305 PHE C . 27270 1 271 . 1 1 59 59 PHE CA C 13 55.866 0.500 . 1 . . . . . 305 PHE CA . 27270 1 272 . 1 1 59 59 PHE CB C 13 39.084 0.500 . 1 . . . . . 305 PHE CB . 27270 1 273 . 1 1 59 59 PHE N N 15 120.683 0.100 . 1 . . . . . 305 PHE N . 27270 1 274 . 1 1 60 60 PRO C C 13 176.643 0.100 . 1 . . . . . 306 PRO C . 27270 1 275 . 1 1 60 60 PRO CA C 13 63.373 0.500 . 1 . . . . . 306 PRO CA . 27270 1 276 . 1 1 60 60 PRO CB C 13 31.936 0.500 . 1 . . . . . 306 PRO CB . 27270 1 277 . 1 1 61 61 ARG H H 1 8.336 0.007 . 1 . . . . . 307 ARG H . 27270 1 278 . 1 1 61 61 ARG C C 13 175.873 0.100 . 1 . . . . . 307 ARG C . 27270 1 279 . 1 1 61 61 ARG CA C 13 56.147 0.500 . 1 . . . . . 307 ARG CA . 27270 1 280 . 1 1 61 61 ARG CB C 13 30.916 0.500 . 1 . . . . . 307 ARG CB . 27270 1 281 . 1 1 61 61 ARG N N 15 121.180 0.100 . 1 . . . . . 307 ARG N . 27270 1 282 . 1 1 62 62 ALA H H 1 8.279 0.007 . 1 . . . . . 308 ALA H . 27270 1 283 . 1 1 62 62 ALA C C 13 177.136 0.100 . 1 . . . . . 308 ALA C . 27270 1 284 . 1 1 62 62 ALA CA C 13 52.024 0.500 . 1 . . . . . 308 ALA CA . 27270 1 285 . 1 1 62 62 ALA CB C 13 19.274 0.500 . 1 . . . . . 308 ALA CB . 27270 1 286 . 1 1 62 62 ALA N N 15 124.778 0.100 . 1 . . . . . 308 ALA N . 27270 1 287 . 1 1 63 63 LEU H H 1 8.101 0.007 . 1 . . . . . 309 LEU H . 27270 1 288 . 1 1 63 63 LEU C C 13 175.091 0.100 . 1 . . . . . 309 LEU C . 27270 1 289 . 1 1 63 63 LEU CA C 13 52.711 0.500 . 1 . . . . . 309 LEU CA . 27270 1 290 . 1 1 63 63 LEU CB C 13 42.093 0.500 . 1 . . . . . 309 LEU CB . 27270 1 291 . 1 1 63 63 LEU N N 15 122.961 0.100 . 1 . . . . . 309 LEU N . 27270 1 292 . 1 1 64 64 PRO C C 13 177.162 0.100 . 1 . . . . . 310 PRO C . 27270 1 293 . 1 1 64 64 PRO CA C 13 62.770 0.500 . 1 . . . . . 310 PRO CA . 27270 1 294 . 1 1 64 64 PRO CB C 13 31.699 0.500 . 1 . . . . . 310 PRO CB . 27270 1 295 . 1 1 65 65 ALA H H 1 8.456 0.007 . 1 . . . . . 311 ALA H . 27270 1 296 . 1 1 65 65 ALA C C 13 178.064 0.100 . 1 . . . . . 311 ALA C . 27270 1 297 . 1 1 65 65 ALA CA C 13 54.083 0.500 . 1 . . . . . 311 ALA CA . 27270 1 298 . 1 1 65 65 ALA CB C 13 18.689 0.500 . 1 . . . . . 311 ALA CB . 27270 1 299 . 1 1 65 65 ALA N N 15 123.295 0.100 . 1 . . . . . 311 ALA N . 27270 1 300 . 1 1 66 66 TRP H H 1 7.168 0.007 . 1 . . . . . 312 TRP H . 27270 1 301 . 1 1 66 66 TRP C C 13 175.881 0.100 . 1 . . . . . 312 TRP C . 27270 1 302 . 1 1 66 66 TRP CA C 13 56.321 0.500 . 1 . . . . . 312 TRP CA . 27270 1 303 . 1 1 66 66 TRP CB C 13 28.575 0.500 . 1 . . . . . 312 TRP CB . 27270 1 304 . 1 1 66 66 TRP N N 15 113.893 0.100 . 1 . . . . . 312 TRP N . 27270 1 305 . 1 1 67 67 ALA H H 1 7.454 0.007 . 1 . . . . . 313 ALA H . 27270 1 306 . 1 1 67 67 ALA C C 13 176.734 0.100 . 1 . . . . . 313 ALA C . 27270 1 307 . 1 1 67 67 ALA CA C 13 51.923 0.500 . 1 . . . . . 313 ALA CA . 27270 1 308 . 1 1 67 67 ALA CB C 13 19.302 0.500 . 1 . . . . . 313 ALA CB . 27270 1 309 . 1 1 67 67 ALA N N 15 124.466 0.100 . 1 . . . . . 313 ALA N . 27270 1 310 . 1 1 68 68 ARG H H 1 7.760 0.007 . 1 . . . . . 314 ARG H . 27270 1 311 . 1 1 68 68 ARG C C 13 174.853 0.100 . 1 . . . . . 314 ARG C . 27270 1 312 . 1 1 68 68 ARG CA C 13 54.293 0.500 . 1 . . . . . 314 ARG CA . 27270 1 313 . 1 1 68 68 ARG CB C 13 30.419 0.500 . 1 . . . . . 314 ARG CB . 27270 1 314 . 1 1 68 68 ARG N N 15 120.408 0.100 . 1 . . . . . 314 ARG N . 27270 1 315 . 1 1 69 69 PRO C C 13 176.474 0.100 . 1 . . . . . 315 PRO C . 27270 1 316 . 1 1 69 69 PRO CA C 13 63.968 0.500 . 1 . . . . . 315 PRO CA . 27270 1 317 . 1 1 69 69 PRO CB C 13 31.814 0.500 . 1 . . . . . 315 PRO CB . 27270 1 318 . 1 1 70 70 ASP H H 1 8.307 0.007 . 1 . . . . . 316 ASP H . 27270 1 319 . 1 1 70 70 ASP C C 13 175.610 0.100 . 1 . . . . . 316 ASP C . 27270 1 320 . 1 1 70 70 ASP CA C 13 53.797 0.500 . 1 . . . . . 316 ASP CA . 27270 1 321 . 1 1 70 70 ASP CB C 13 40.389 0.500 . 1 . . . . . 316 ASP CB . 27270 1 322 . 1 1 70 70 ASP N N 15 117.733 0.100 . 1 . . . . . 316 ASP N . 27270 1 323 . 1 1 71 71 TYR H H 1 7.816 0.007 . 1 . . . . . 317 TYR H . 27270 1 324 . 1 1 71 71 TYR C C 13 174.817 0.100 . 1 . . . . . 317 TYR C . 27270 1 325 . 1 1 71 71 TYR CA C 13 58.099 0.500 . 1 . . . . . 317 TYR CA . 27270 1 326 . 1 1 71 71 TYR CB C 13 38.974 0.500 . 1 . . . . . 317 TYR CB . 27270 1 327 . 1 1 71 71 TYR N N 15 120.686 0.100 . 1 . . . . . 317 TYR N . 27270 1 328 . 1 1 72 72 ASN H H 1 8.184 0.007 . 1 . . . . . 318 ASN H . 27270 1 329 . 1 1 72 72 ASN C C 13 171.551 0.100 . 1 . . . . . 318 ASN C . 27270 1 330 . 1 1 72 72 ASN CA C 13 50.718 0.500 . 1 . . . . . 318 ASN CA . 27270 1 331 . 1 1 72 72 ASN CB C 13 39.409 0.500 . 1 . . . . . 318 ASN CB . 27270 1 332 . 1 1 72 72 ASN N N 15 123.880 0.100 . 1 . . . . . 318 ASN N . 27270 1 333 . 1 1 74 74 PRO C C 13 176.784 0.100 . 1 . . . . . 320 PRO C . 27270 1 334 . 1 1 74 74 PRO CA C 13 62.993 0.500 . 1 . . . . . 320 PRO CA . 27270 1 335 . 1 1 74 74 PRO CB C 13 31.858 0.500 . 1 . . . . . 320 PRO CB . 27270 1 336 . 1 1 75 75 LEU H H 1 8.243 0.007 . 1 . . . . . 321 LEU H . 27270 1 337 . 1 1 75 75 LEU C C 13 177.388 0.100 . 1 . . . . . 321 LEU C . 27270 1 338 . 1 1 75 75 LEU CA C 13 55.250 0.500 . 1 . . . . . 321 LEU CA . 27270 1 339 . 1 1 75 75 LEU CB C 13 42.090 0.500 . 1 . . . . . 321 LEU CB . 27270 1 340 . 1 1 75 75 LEU N N 15 122.157 0.100 . 1 . . . . . 321 LEU N . 27270 1 341 . 1 1 76 76 VAL H H 1 8.021 0.007 . 1 . . . . . 322 VAL H . 27270 1 342 . 1 1 76 76 VAL C C 13 176.074 0.100 . 1 . . . . . 322 VAL C . 27270 1 343 . 1 1 76 76 VAL CA C 13 62.388 0.500 . 1 . . . . . 322 VAL CA . 27270 1 344 . 1 1 76 76 VAL CB C 13 32.761 0.500 . 1 . . . . . 322 VAL CB . 27270 1 345 . 1 1 76 76 VAL N N 15 120.923 0.100 . 1 . . . . . 322 VAL N . 27270 1 346 . 1 1 77 77 GLU H H 1 8.565 0.007 . 1 . . . . . 323 GLU H . 27270 1 347 . 1 1 77 77 GLU C C 13 176.991 0.100 . 1 . . . . . 323 GLU C . 27270 1 348 . 1 1 77 77 GLU CA C 13 56.696 0.500 . 1 . . . . . 323 GLU CA . 27270 1 349 . 1 1 77 77 GLU CB C 13 29.706 0.500 . 1 . . . . . 323 GLU CB . 27270 1 350 . 1 1 77 77 GLU N N 15 124.466 0.100 . 1 . . . . . 323 GLU N . 27270 1 351 . 1 1 78 78 SER H H 1 8.334 0.007 . 1 . . . . . 324 SER H . 27270 1 352 . 1 1 78 78 SER C C 13 174.417 0.100 . 1 . . . . . 324 SER C . 27270 1 353 . 1 1 78 78 SER CA C 13 59.430 0.500 . 1 . . . . . 324 SER CA . 27270 1 354 . 1 1 78 78 SER CB C 13 63.604 0.500 . 1 . . . . . 324 SER CB . 27270 1 355 . 1 1 78 78 SER N N 15 116.888 0.100 . 1 . . . . . 324 SER N . 27270 1 356 . 1 1 79 79 TRP H H 1 7.690 0.007 . 1 . . . . . 325 TRP H . 27270 1 357 . 1 1 79 79 TRP C C 13 175.902 0.100 . 1 . . . . . 325 TRP C . 27270 1 358 . 1 1 79 79 TRP CA C 13 57.141 0.500 . 1 . . . . . 325 TRP CA . 27270 1 359 . 1 1 79 79 TRP CB C 13 28.871 0.500 . 1 . . . . . 325 TRP CB . 27270 1 360 . 1 1 79 79 TRP N N 15 120.716 0.100 . 1 . . . . . 325 TRP N . 27270 1 361 . 1 1 80 80 ARG H H 1 7.570 0.007 . 1 . . . . . 326 ARG H . 27270 1 362 . 1 1 80 80 ARG C C 13 175.491 0.100 . 1 . . . . . 326 ARG C . 27270 1 363 . 1 1 80 80 ARG CA C 13 55.899 0.500 . 1 . . . . . 326 ARG CA . 27270 1 364 . 1 1 80 80 ARG CB C 13 30.746 0.500 . 1 . . . . . 326 ARG CB . 27270 1 365 . 1 1 80 80 ARG N N 15 122.109 0.100 . 1 . . . . . 326 ARG N . 27270 1 366 . 1 1 81 81 ARG H H 1 8.067 0.007 . 1 . . . . . 327 ARG H . 27270 1 367 . 1 1 81 81 ARG C C 13 174.831 0.100 . 1 . . . . . 327 ARG C . 27270 1 368 . 1 1 81 81 ARG CA C 13 54.231 0.500 . 1 . . . . . 327 ARG CA . 27270 1 369 . 1 1 81 81 ARG CB C 13 30.210 0.500 . 1 . . . . . 327 ARG CB . 27270 1 370 . 1 1 81 81 ARG N N 15 123.032 0.100 . 1 . . . . . 327 ARG N . 27270 1 371 . 1 1 82 82 PRO C C 13 176.555 0.100 . 1 . . . . . 328 PRO C . 27270 1 372 . 1 1 82 82 PRO CA C 13 63.834 0.500 . 1 . . . . . 328 PRO CA . 27270 1 373 . 1 1 82 82 PRO CB C 13 31.847 0.500 . 1 . . . . . 328 PRO CB . 27270 1 374 . 1 1 83 83 ASP H H 1 8.348 0.007 . 1 . . . . . 329 ASP H . 27270 1 375 . 1 1 83 83 ASP C C 13 175.750 0.100 . 1 . . . . . 329 ASP C . 27270 1 376 . 1 1 83 83 ASP CA C 13 53.980 0.500 . 1 . . . . . 329 ASP CA . 27270 1 377 . 1 1 83 83 ASP CB C 13 40.553 0.500 . 1 . . . . . 329 ASP CB . 27270 1 378 . 1 1 83 83 ASP N N 15 118.233 0.100 . 1 . . . . . 329 ASP N . 27270 1 379 . 1 1 84 84 TYR H H 1 7.870 0.007 . 1 . . . . . 330 TYR H . 27270 1 380 . 1 1 84 84 TYR C C 13 174.913 0.100 . 1 . . . . . 330 TYR C . 27270 1 381 . 1 1 84 84 TYR CA C 13 58.397 0.500 . 1 . . . . . 330 TYR CA . 27270 1 382 . 1 1 84 84 TYR CB C 13 38.965 0.500 . 1 . . . . . 330 TYR CB . 27270 1 383 . 1 1 84 84 TYR N N 15 120.606 0.100 . 1 . . . . . 330 TYR N . 27270 1 384 . 1 1 85 85 GLN H H 1 7.899 0.007 . 1 . . . . . 331 GLN H . 27270 1 385 . 1 1 85 85 GLN C C 13 172.367 0.100 . 1 . . . . . 331 GLN C . 27270 1 386 . 1 1 85 85 GLN CA C 13 52.434 0.500 . 1 . . . . . 331 GLN CA . 27270 1 387 . 1 1 85 85 GLN CB C 13 29.658 0.500 . 1 . . . . . 331 GLN CB . 27270 1 388 . 1 1 85 85 GLN N N 15 125.622 0.100 . 1 . . . . . 331 GLN N . 27270 1 389 . 1 1 87 87 PRO C C 13 176.990 0.100 . 1 . . . . . 333 PRO C . 27270 1 390 . 1 1 87 87 PRO CA C 13 63.155 0.500 . 1 . . . . . 333 PRO CA . 27270 1 391 . 1 1 87 87 PRO CB C 13 31.990 0.500 . 1 . . . . . 333 PRO CB . 27270 1 392 . 1 1 88 88 THR H H 1 8.185 0.007 . 1 . . . . . 334 THR H . 27270 1 393 . 1 1 88 88 THR C C 13 174.599 0.100 . 1 . . . . . 334 THR C . 27270 1 394 . 1 1 88 88 THR CA C 13 61.808 0.500 . 1 . . . . . 334 THR CA . 27270 1 395 . 1 1 88 88 THR CB C 13 69.951 0.500 . 1 . . . . . 334 THR CB . 27270 1 396 . 1 1 88 88 THR N N 15 114.414 0.100 . 1 . . . . . 334 THR N . 27270 1 397 . 1 1 89 89 VAL H H 1 8.157 0.007 . 1 . . . . . 335 VAL H . 27270 1 398 . 1 1 89 89 VAL C C 13 175.777 0.100 . 1 . . . . . 335 VAL C . 27270 1 399 . 1 1 89 89 VAL CA C 13 62.161 0.500 . 1 . . . . . 335 VAL CA . 27270 1 400 . 1 1 89 89 VAL CB C 13 32.886 0.500 . 1 . . . . . 335 VAL CB . 27270 1 401 . 1 1 89 89 VAL N N 15 122.559 0.100 . 1 . . . . . 335 VAL N . 27270 1 402 . 1 1 90 90 ALA H H 1 8.442 0.007 . 1 . . . . . 336 ALA H . 27270 1 403 . 1 1 90 90 ALA C C 13 178.220 0.100 . 1 . . . . . 336 ALA C . 27270 1 404 . 1 1 90 90 ALA CA C 13 52.737 0.500 . 1 . . . . . 336 ALA CA . 27270 1 405 . 1 1 90 90 ALA CB C 13 19.106 0.500 . 1 . . . . . 336 ALA CB . 27270 1 406 . 1 1 90 90 ALA N N 15 127.954 0.100 . 1 . . . . . 336 ALA N . 27270 1 407 . 1 1 91 91 GLY H H 1 8.402 0.007 . 1 . . . . . 337 GLY H . 27270 1 408 . 1 1 91 91 GLY C C 13 174.077 0.100 . 1 . . . . . 337 GLY C . 27270 1 409 . 1 1 91 91 GLY CA C 13 45.287 0.500 . 1 . . . . . 337 GLY CA . 27270 1 410 . 1 1 91 91 GLY N N 15 108.307 0.100 . 1 . . . . . 337 GLY N . 27270 1 411 . 1 1 92 92 CYS H H 1 8.115 0.007 . 1 . . . . . 338 CYS H . 27270 1 412 . 1 1 92 92 CYS C C 13 174.049 0.100 . 1 . . . . . 338 CYS C . 27270 1 413 . 1 1 92 92 CYS CA C 13 58.315 0.500 . 1 . . . . . 338 CYS CA . 27270 1 414 . 1 1 92 92 CYS CB C 13 28.258 0.500 . 1 . . . . . 338 CYS CB . 27270 1 415 . 1 1 92 92 CYS N N 15 118.691 0.100 . 1 . . . . . 338 CYS N . 27270 1 416 . 1 1 93 93 ALA H H 1 8.429 0.007 . 1 . . . . . 339 ALA H . 27270 1 417 . 1 1 93 93 ALA C C 13 177.255 0.100 . 1 . . . . . 339 ALA C . 27270 1 418 . 1 1 93 93 ALA CA C 13 52.292 0.500 . 1 . . . . . 339 ALA CA . 27270 1 419 . 1 1 93 93 ALA CB C 13 19.211 0.500 . 1 . . . . . 339 ALA CB . 27270 1 420 . 1 1 93 93 ALA N N 15 126.675 0.100 . 1 . . . . . 339 ALA N . 27270 1 421 . 1 1 94 94 LEU H H 1 8.183 0.007 . 1 . . . . . 340 LEU H . 27270 1 422 . 1 1 94 94 LEU C C 13 175.287 0.100 . 1 . . . . . 340 LEU C . 27270 1 423 . 1 1 94 94 LEU CA C 13 53.197 0.500 . 1 . . . . . 340 LEU CA . 27270 1 424 . 1 1 94 94 LEU CB C 13 41.829 0.500 . 1 . . . . . 340 LEU CB . 27270 1 425 . 1 1 94 94 LEU N N 15 122.938 0.100 . 1 . . . . . 340 LEU N . 27270 1 426 . 1 1 95 95 PRO C C 13 176.805 0.100 . 1 . . . . . 341 PRO C . 27270 1 427 . 1 1 95 95 PRO CA C 13 63.114 0.500 . 1 . . . . . 341 PRO CA . 27270 1 428 . 1 1 95 95 PRO CB C 13 31.823 0.500 . 1 . . . . . 341 PRO CB . 27270 1 429 . 1 1 96 96 LEU H H 1 8.266 0.007 . 1 . . . . . 342 LEU H . 27270 1 430 . 1 1 96 96 LEU C C 13 177.422 0.100 . 1 . . . . . 342 LEU C . 27270 1 431 . 1 1 96 96 LEU CA C 13 55.292 0.500 . 1 . . . . . 342 LEU CA . 27270 1 432 . 1 1 96 96 LEU CB C 13 42.240 0.500 . 1 . . . . . 342 LEU CB . 27270 1 433 . 1 1 96 96 LEU N N 15 121.942 0.100 . 1 . . . . . 342 LEU N . 27270 1 434 . 1 1 97 97 GLN H H 1 8.320 0.007 . 1 . . . . . 343 GLN H . 27270 1 435 . 1 1 97 97 GLN C C 13 175.572 0.100 . 1 . . . . . 343 GLN C . 27270 1 436 . 1 1 97 97 GLN CA C 13 55.945 0.500 . 1 . . . . . 343 GLN CA . 27270 1 437 . 1 1 97 97 GLN CB C 13 29.374 0.500 . 1 . . . . . 343 GLN CB . 27270 1 438 . 1 1 97 97 GLN N N 15 120.532 0.100 . 1 . . . . . 343 GLN N . 27270 1 stop_ save_